xtbloom-integrate-ase-dpdata SKILL.md skillA
xtbloom-integrate-ase-dpdata from jinzhezenggroup/computational-chemistry-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata@git:20260813.47ae0c6Pins git:20260813.47ae0c6 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jinzhezenggroup/computational-chemistry-agent-skills
- Path
quantum-chemistry/xtbloom-integrate-ase-dpdata/SKILL.md- Versions recorded
- 3
- Latest version
- git:20260813.47ae0c6, committed Aug 13, 2026
- First version recorded
- Aug 10, 2026
- Size
- 6,658 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Integrate xTBloom with ASE or dpdata for molecular energy, force, charge, labeling, relaxation, optimizer, or dynamics workflows. Use when an AI coding agent needs to attach the xTBloom ASE calculator, configure dpdata's xtbloom driver or batch minimizer, preserve the adapters' eV/angstrom conventions, choose reproducible versus warm-started execution, or diagnose unsupported periodic inputs.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# Integrate xTBloom with ASE and dpdata Use xTBloom's public adapters instead of duplicating their unit conversion, charge/spin resolution, batching, or failure handling. Keep the surrounding framework responsible for its workflow: ASE owns optimizers and dynamics, while dpdata owns dataset containers and invokes xTBloom's driver or minimizer plugin. ## Run Standalone Programs Ephemerally For an agent-generated standalone program, add PEP 723 metadata and run it with `uv run --script workflow.py`. Declare only the adapter being used: ```python # /// script # requires-python = ">=3.10" # dependencies = ["xtbloom[ase]>=0.1.1"] # /// ``` Use `xtbloom[dpdata]>=0.1.1` instead for dpdata. Add `cuda12` to the same extra list only when the selected Linux CUDA environment needs those user-space libraries. Do not install ASE and dpdata together unless the program uses both. ## Load the Relevant References - Read [integration-contract.md](references/integration-contract.md) before changing an ASE or dpdata integration. It is the self-contained behavioral contract. - Read [recipes.md](references/recipes.md) when writing or reviewing executable user code. ## Choose the Integration Path …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata@sha256:6d7d76aab84bc0b1The line at the top of this page pins the label git:20260813.47ae0c6, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_7rtcnf466fkxwnfd)
2 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 3 versions of this file, between Aug 10, 2026 and Aug 13, 2026, about one every 2 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20260813.47ae0c6 latest | 2026-08-13 | 47ae0c6 | 6,658 B | A | view · diff |
| git:20260810.ef22dc9 | 2026-08-10 | ef22dc9 | 6,608 B | A | view · diff |
| git:20260810.5a34119 | 2026-08-10 | 5a34119 | 6,080 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (6658 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
jinzhezenggroup/computational-chemistry-agent-skills · 156 stars · license LGPL-3.0 · pushed 2026-11-02 · branch master
API
GET https://markdownregistry.com/api/v1/artifacts/art_7rtcnf466fkxwnfd GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata GET https://markdownregistry.com/api/v1/blob/6d7d76aab84bc0b15bff13939b30fef48b641ec2b7f9586985f20918f3b4d62d
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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